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Information card for entry 7153645
Preview
| Coordinates | 7153645.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H30 Br2 O4 |
|---|---|
| Calculated formula | C42 H30 Br2 O4 |
| SMILES | Brc1ccc(C(=O)[C@H]2[C@H](c3ccccc3[C@@H]2[C@H]2c3ccccc3[C@H]3[C@@H]2C(=O)OC(=C3)c2ccccc2)CC(=O)c2ccc(Br)cc2)cc1.Brc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3[C@H]2[C@@H]2c3ccccc3[C@@H]3[C@H]2C(=O)OC(=C3)c2ccccc2)CC(=O)c2ccc(Br)cc2)cc1 |
| Title of publication | N-Heterocyclic carbene-catalyzed cascade reaction of 2-aroylvinylcinnamaldehydes with 2-aroylvinylchalcones: rapid assembly of six contiguous stereogenic centers with high diastereoselectivity. |
| Authors of publication | Fan, Xing-Wen; Cheng, Ying |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2014 |
| Journal volume | 12 |
| Journal issue | 1 |
| Pages of publication | 123 - 131 |
| a | 14.088 ± 0.0014 Å |
| b | 25.453 ± 0.002 Å |
| c | 9.816 ± 0.0008 Å |
| α | 90° |
| β | 110.36 ± 0.005° |
| γ | 90° |
| Cell volume | 3299.9 ± 0.5 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0688 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1331 |
| Weighted residual factors for all reflections included in the refinement | 0.1414 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153645.cif |
| 180322 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/36. |
7153645.cif |
| 105753 | 2014-03-12 | cif/ Adding structures of 7153644, 7153645 via cif-deposit CGI script. |
7153645.cif |
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